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(3S,3aS,4S,4aR,5S,9aR)-3-{[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl}-4-hydroxy-4a,5-dimethyl-3a,4,4a,5,6,7,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-one

View entire compound with spectra: 1 MS (GC)

(3S,3aS,4S,4aR,5S,9aR)-3-{[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl}-4-hydroxy-4a,5-dimethyl-3a,4,4a,5,6,7,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-one
SpectraBase Compound ID BJoMsvycOSs
InChI InChI=1S/C27H38N2O3/c1-17-7-5-10-22(19(17)3)29-13-11-28(12-14-29)16-21-24-23(32-26(21)31)15-20-9-6-8-18(2)27(20,4)25(24)30/h5,7,9-10,18,21,23-25,30H,6,8,11-16H2,1-4H3/t18?,21?,23-,24-,25?,27-/m1/s1
InChIKey IYVNGAUMUARQSV-FELXJSQLSA-N
Mol Weight 438.6 g/mol
Molecular Formula C27H38N2O3
Exact Mass 438.288243 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID BIlfPFbbgmk
Name (3S,3aS,4S,4aR,5S,9aR)-3-{[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl}-4-hydroxy-4a,5-dimethyl-3a,4,4a,5,6,7,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-one
Alternate Name(s) 3-[4-(2,3-dimethyl-phenyl)-piperazin-1-ylmethyl]-4-hydroxy-4a,5-dimethyl-3a,4,4a,5,6,7,9,9a-octahydro-3H-naphtho[2,3-b]furan-2-one (3aS,4aR,9aR)-3-[[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f]benzofuran-2-one (3aS,4aR,9aR)-3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one (3aS,4aR,9aR)-3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f]benzofuran-2-one (3aS,4aR,9aR)-3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4a,5-dimethyl-4-oxidanyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
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Formula C27H38N2O3
InChI InChI=1S/C27H38N2O3/c1-17-7-5-10-22(19(17)3)29-13-11-28(12-14-29)16-21-24-23(32-26(21)31)15-20-9-6-8-18(2)27(20,4)25(24)30/h5,7,9-10,18,21,23-25,30H,6,8,11-16H2,1-4H3/t18?,21?,23-,24-,25?,27-/m1/s1
InChIKey IYVNGAUMUARQSV-FELXJSQLSA-N
Molecular Weight 438.612 g/mol
SMILES OC1[C@@]2(C(CCC=C2C[C@@]2([C@]1(C(C(O2)=O)CN1CCN(CC1)c1c(c(C)ccc1)C)[H])[H])C)C
SPLASH splash10-0udi-4930000000-70d446651dd4f1755199
Wiley ID 1444448